(b) Lp(N) σ*(P-O)
Figure 7 . Schematic diagrams of the orbital interactions in Ph-CN…PO2F complex at the at the B3LYP-D3/6-311+G** level.

3.2 Cooperative Effect Between pnicogen bond and halogen/triel bond

3.2.1 MEPs analysis

The MEP maps of the selected monomers in forming the ternary complexes X…CN-Ph-CN…PO2F and Y…Br-Ph-CN…PO2F for X=F2, Cl2, Br2, FCl, FBr, BrCl, FCN, ClCN, BrCN, BH3, BF3, and Y=NH3, NH2CH3, NHCH2, HCN are depicted in Figure 1 and Figure S1.
Table 4. The results of electrostatic potential analysis of the monomers and corresponding binary complexes (unit: kcal·mol-1) a